5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-8-chloro-3,4-dihydro-2H-naphthalen-1-one

C17H24ClNO3 — CID 97356828

IUPAC5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-8-chloro-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)(C)NC[C@H](O)COc1ccc(Cl)c2c1CCCC2=O
InChIInChI=1S/C17H24ClNO3/c1-17(2,3)19-9-11(20)10-22-15-8-7-13(18)16-12(15)5-4-6-14(16)21/h7-8,11,19-20H,4-6,9-10H2,1-3H3/t11-/m0/s1
InChIKeyMQNLHUKWWDPPEJ-NSHDSACASA-N
MW325.84 g/mol
LogP2.99
Rot. Bonds5

About 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-8-chloro-3,4-dihydro-2H-naphthalen-1-one

5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-8-chloro-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 97356828) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-8-chloro-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-8-chloro-3,4-dihydro-2H-naphthalen-1-one
PubChem CID97356828
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-8-chloro-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)(C)NC[C@H](O)COc1ccc(Cl)c2c1CCCC2=O
InChIInChI=1S/C17H24ClNO3/c1-17(2,3)19-9-11(20)10-22-15-8-7-13(18)16-12(15)5-4-6-14(16)21/h7-8,11,19-20H,4-6,9-10H2,1-3H3/t11-/m0/s1
InChIKeyMQNLHUKWWDPPEJ-NSHDSACASA-N
XLogP2.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride
CID 139024800
(1S,2R)-2-amino-1-phenylpropan-1-ol;5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 134210485
(2R)-1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 959161
1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44787018
1-(tert-butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol;hydrochloride
CID 2770422
1-(tert-butylamino)-3-(3-chloro-2-fluorophenoxy)propan-2-ol
CID 116688883
(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 90672691
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
5-[3-(tert-butylamino)-2-hydroxypropoxy]-1-propan-2-yl-3,4-dihydroquinolin-2-one
CID 135213483
1-(tert-butylamino)-3-[4-tert-butyl-2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 21490518
1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione
CID 97356918
1-(tert-butylamino)-3-(6,7,8,9-tetrahydrodibenzofuran-4-yloxy)propan-2-ol;hydrochloride
CID 13332767

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-8-chloro-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-8-chloro-3,4-dihydro-2H-naphthalen-1-one (CID 97356828) is 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-8-chloro-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-8-chloro-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-8-chloro-3,4-dihydro-2H-naphthalen-1-one is CC(C)(C)NC[C@H](O)COc1ccc(Cl)c2c1CCCC2=O.
What is the InChIKey of 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-8-chloro-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is MQNLHUKWWDPPEJ-NSHDSACASA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-17(2,3)19-9-11(20)10-22-15-8-7-13(18)16-12(15)5-4-6-14(16)21/h7-8,11,19-20H,4-6,9-10H2,1-3H3/t11-/m0/s1.
What are the key properties of 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-8-chloro-3,4-dihydro-2H-naphthalen-1-one?
5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-8-chloro-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 325.84 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-8-chloro-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 97356828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).